2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one

C14H22F2N2O2S — CID 135989040

IUPAC2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC(C)(O)C1(C)S/C(=N/CC2CCCCC2(F)F)NC1=O
InChIInChI=1S/C14H22F2N2O2S/c1-12(2,20)13(3)10(19)18-11(21-13)17-8-9-6-4-5-7-14(9,15)16/h9,20H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyBAWFMUILTBKTQD-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.56
Rot. Bonds3

About 2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one

2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135989040) has the molecular formula C14H22F2N2O2S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
PubChem CID135989040
Molecular FormulaC14H22F2N2O2S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC(C)(O)C1(C)S/C(=N/CC2CCCCC2(F)F)NC1=O
InChIInChI=1S/C14H22F2N2O2S/c1-12(2,20)13(3)10(19)18-11(21-13)17-8-9-6-4-5-7-14(9,15)16/h9,20H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyBAWFMUILTBKTQD-UHFFFAOYSA-N
XLogP2.56
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one (CID 135989040) is 2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one is CC(C)(O)C1(C)S/C(=N/CC2CCCCC2(F)F)NC1=O.
What is the InChIKey of 2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is BAWFMUILTBKTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O2S/c1-12(2,20)13(3)10(19)18-11(21-13)17-8-9-6-4-5-7-14(9,15)16/h9,20H,4-8H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?
2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 320.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclohexyl)methylimino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).